3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one

C18H19FN4O2 — CID 176996988

IUPAC3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
SMILESC=CC(=O)N1CCC(Nc2cc(F)c3ncn(C4CC4)c(=O)c3c2)C1
InChIInChI=1S/C18H19FN4O2/c1-2-16(24)22-6-5-11(9-22)21-12-7-14-17(15(19)8-12)20-10-23(18(14)25)13-3-4-13/h2,7-8,10-11,13,21H,1,3-6,9H2
InChIKeyZNPYHGQYQALLFY-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.07
Rot. Bonds4

About 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one

3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one (PubChem CID 176996988) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
PubChem CID176996988
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
SMILESC=CC(=O)N1CCC(Nc2cc(F)c3ncn(C4CC4)c(=O)c3c2)C1
InChIInChI=1S/C18H19FN4O2/c1-2-16(24)22-6-5-11(9-22)21-12-7-14-17(15(19)8-12)20-10-23(18(14)25)13-3-4-13/h2,7-8,10-11,13,21H,1,3-6,9H2
InChIKeyZNPYHGQYQALLFY-UHFFFAOYSA-N
XLogP2.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
CID 126491907
1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420912
1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135280348
1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
CID 176997011
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405
6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one
CID 126496447
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375587
1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156807395
1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166666956

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one (CID 176996988) is 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one is C=CC(=O)N1CCC(Nc2cc(F)c3ncn(C4CC4)c(=O)c3c2)C1.
What is the InChIKey of 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one?
The InChIKey is ZNPYHGQYQALLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-2-16(24)22-6-5-11(9-22)21-12-7-14-17(15(19)8-12)20-10-23(18(14)25)13-3-4-13/h2,7-8,10-11,13,21H,1,3-6,9H2.
What are the key properties of 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one?
3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one has a molecular weight of 342.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one is sourced from PubChem (CID 176996988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).